2-hexylsulfanylcarbothioylsulfanylacetonitrile

C9H15NS3 — CID 23350147

IUPAC2-hexylsulfanylcarbothioylsulfanylacetonitrile
SMILESCCCCCCSC(=S)SCC#N
InChIInChI=1S/C9H15NS3/c1-2-3-4-5-7-12-9(11)13-8-6-10/h2-5,7-8H2,1H3
InChIKeySBEDFJRMOWADRI-UHFFFAOYSA-N
MW233.43 g/mol
LogP3.84
Rot. Bonds6

About 2-hexylsulfanylcarbothioylsulfanylacetonitrile

2-hexylsulfanylcarbothioylsulfanylacetonitrile (PubChem CID 23350147) has the molecular formula C9H15NS3 and a molecular weight of 233.43 g/mol. Its IUPAC name is 2-hexylsulfanylcarbothioylsulfanylacetonitrile.

Molecular Properties

Compound Name2-hexylsulfanylcarbothioylsulfanylacetonitrile
PubChem CID23350147
Molecular FormulaC9H15NS3
Molecular Weight233.43 g/mol
Exact Mass233.04
IUPAC Name2-hexylsulfanylcarbothioylsulfanylacetonitrile
SMILESCCCCCCSC(=S)SCC#N
InChIInChI=1S/C9H15NS3/c1-2-3-4-5-7-12-9(11)13-8-6-10/h2-5,7-8H2,1H3
InChIKeySBEDFJRMOWADRI-UHFFFAOYSA-N
XLogP3.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfanylcarbothioylsulfanylacetonitrile?
The IUPAC name of 2-hexylsulfanylcarbothioylsulfanylacetonitrile (CID 23350147) is 2-hexylsulfanylcarbothioylsulfanylacetonitrile.
What is the SMILES notation for 2-hexylsulfanylcarbothioylsulfanylacetonitrile?
The canonical SMILES for 2-hexylsulfanylcarbothioylsulfanylacetonitrile is CCCCCCSC(=S)SCC#N.
What is the InChIKey of 2-hexylsulfanylcarbothioylsulfanylacetonitrile?
The InChIKey is SBEDFJRMOWADRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS3/c1-2-3-4-5-7-12-9(11)13-8-6-10/h2-5,7-8H2,1H3.
What are the key properties of 2-hexylsulfanylcarbothioylsulfanylacetonitrile?
2-hexylsulfanylcarbothioylsulfanylacetonitrile has a molecular weight of 233.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanylcarbothioylsulfanylacetonitrile is sourced from PubChem (CID 23350147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).